ethyl 4-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)pentanoate

C12H19F5O2S — CID 87342320

IUPACethyl 4-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)pentanoate
SMILESCCOC(=O)C(CC(C)C)SCCC(F)(F)C(F)(F)F
InChIInChI=1S/C12H19F5O2S/c1-4-19-10(18)9(7-8(2)3)20-6-5-11(13,14)12(15,16)17/h8-9H,4-7H2,1-3H3
InChIKeyKHADRPJZWUKTDF-UHFFFAOYSA-N
MW322.34 g/mol
LogP4.29
Rot. Bonds8

About ethyl 4-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)pentanoate

ethyl 4-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)pentanoate (PubChem CID 87342320) has the molecular formula C12H19F5O2S and a molecular weight of 322.34 g/mol. Its IUPAC name is ethyl 4-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)pentanoate.

Molecular Properties

Compound Nameethyl 4-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)pentanoate
PubChem CID87342320
Molecular FormulaC12H19F5O2S
Molecular Weight322.34 g/mol
Exact Mass322.10
IUPAC Nameethyl 4-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)pentanoate
SMILESCCOC(=O)C(CC(C)C)SCCC(F)(F)C(F)(F)F
InChIInChI=1S/C12H19F5O2S/c1-4-19-10(18)9(7-8(2)3)20-6-5-11(13,14)12(15,16)17/h8-9H,4-7H2,1-3H3
InChIKeyKHADRPJZWUKTDF-UHFFFAOYSA-N
XLogP4.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

3-(Ethylthiocarbonyl)-4,4,5,5,5-pentafluoropentanoic acid ethyl ester
CID 101355877
2-Methylpropyl 2-acetylsulfanyl-4,4,4-trifluorobutanoate
CID 11219492
3-[2-Methoxycarbonyl-4-methyl-5-oxo-5-(2,2,3,3-tetrafluoropropoxy)pentyl]sulfanylpropanoic acid
CID 18335195
Methyl 5,5,6,6,6-pentafluoro-2-methyl-2-(3,3,3-trifluoropropylsulfanyl)hexanoate
CID 57788399
Thiepan-4-ylmethyl 2,2-difluoropropanoate
CID 70848253
Ethyl 2-(4,4-difluoroheptylsulfanyl)pentanoate
CID 87339665
Methyl 2-(7,7-difluoroheptylsulfanyl)-4-methylpentanoate
CID 87339668
Butyl 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)pentanoate
CID 87339669
Butyl 2-(3-fluoropropylsulfanyl)pentanoate
CID 87339677
2-Methylpropyl 2-(6-fluorohexylsulfanyl)-4-methylpentanoate
CID 87339689
Propyl 2-(5-fluoropentylsulfanyl)-3-methylbutanoate
CID 87339694
Ethyl 2-(6,6-difluorohexylsulfanyl)-4-methylpentanoate
CID 87339695

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)pentanoate?
The IUPAC name of ethyl 4-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)pentanoate (CID 87342320) is ethyl 4-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)pentanoate.
What is the SMILES notation for ethyl 4-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)pentanoate?
The canonical SMILES for ethyl 4-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)pentanoate is CCOC(=O)C(CC(C)C)SCCC(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 4-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)pentanoate?
The InChIKey is KHADRPJZWUKTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F5O2S/c1-4-19-10(18)9(7-8(2)3)20-6-5-11(13,14)12(15,16)17/h8-9H,4-7H2,1-3H3.
What are the key properties of ethyl 4-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)pentanoate?
ethyl 4-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)pentanoate has a molecular weight of 322.34 g/mol, XLogP of 4.29, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)pentanoate is sourced from PubChem (CID 87342320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).